Filtering by: Publisher Computer Physics Communications Remove constraint Publisher: Computer Physics Communications
ArticleA Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principlesLu, GangA Fortran program is developed to calculate charge carrier (electron or hole) mobility in disordered semiconductors from first-principles. The method is based on non-adiabatic ab initio molecular dynamics and static master equation, treating dynamic a . . .
ArticleZhou, YuanyuanOrbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided by progres . . .